thifensulfuron_CONF35_gas

Title:	thifensulfuron_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426124
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13N5O6S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
thifensulfuron_CONF35_gas
S	-1.640203	-1.642743	-0.255377
S	-3.759729	2.028737	0.368240
O	-2.189149	-2.774231	0.446276
O	-1.461003	-1.664771	-1.686464
O	-1.848392	2.842181	-1.527411
O	-0.729614	-1.084129	2.534875
O	-0.445931	1.101219	-1.426836
O	3.500996	-0.534878	-2.116623
N	-0.126616	-1.288658	0.347913
N	1.415735	-0.664207	1.975518
N	3.600351	-0.051431	1.809469
N	2.402650	-0.632474	-0.129547
N	4.656458	0.017336	-0.294528
C	-2.626432	-0.244325	0.212299
C	-2.513816	1.037849	-0.265893
C	-3.714057	-0.417165	1.095933
C	-4.411686	0.739627	1.267069
C	0.104498	-1.027701	1.670117
C	-1.484206	1.626587	-1.134042
C	2.505077	-0.446749	1.180254
C	4.649049	0.165034	1.020432
C	3.507219	-0.383477	-0.816768
C	5.918682	0.587138	1.677941
C	-0.926069	3.563489	-2.335225
C	2.298798	-0.955755	-2.755206
H	-3.951841	-1.351647	1.578288
H	0.612536	-1.079416	-0.328769
H	-5.279389	0.890181	1.889684
H	6.592423	1.045934	0.959819
H	5.718703	1.271914	2.499390
H	6.416511	-0.287644	2.100812
H	0.026580	3.705899	-1.825039
H	-0.746537	3.055299	-3.282420
H	-1.386394	4.529069	-2.522493
H	1.487119	-0.246062	-2.598974
H	1.982605	-1.940623	-2.409525
H	2.536681	-1.009136	-3.813562
H	1.572179	-0.487704	2.957319

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C14	1.773962
S1	N9	1.667417
S1	O4	1.442431
S1	O3	1.440112
S2	C15	1.713559
S2	C17	1.701395
O5	C24	1.422508
O5	C19	1.328548
O6	C18	1.202802
O7	C19	1.199898
O8	C25	1.424853
O8	C22	1.308657
N9	C18	1.367383
N9	H27	1.023732
N10	C18	1.394539
N10	C20	1.366162
N10	H38	1.009733
N11	C21	1.330114
N11	C20	1.323561
N12	C20	1.326862
N12	C22	1.324517
N13	C22	1.324438
N13	C21	1.323250
C14	C16	1.411953
C14	C15	1.373070
C15	C19	1.469827
C16	C17	1.361669
C16	H26	1.078176
C17	H28	1.078529
C21	C23	1.490791
C23	H31	1.091740
C23	H30	1.087974
C23	H29	1.086333
C24	H32	1.090005
C24	H33	1.089801
C24	H34	1.085962
C25	H36	1.090614
C25	H35	1.089447
C25	H37	1.086073

Total SCF energy

	Value	Units
Total Energy	-1986.77579690	Eh
Nuclear Repulsion	2720.63245388	Eh
Electronic Energy	-4707.40825078	Eh
One Electron Energy	-8138.15888666	Eh
Two Electron Energy	3430.75063588	Eh
Potential Energy	-3967.42327591	Eh
Kinetic Energy	1980.64747901	Eh
Virial Ratio	2.00309410
Dispersion correction	-0.020484873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.82780	-14.68411	0.14369
y	7.50718	-5.45979	2.04739
z	-4.54183	4.50848	-0.03334
μ [Debye]			5.21754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.7757969	Eh
Final Single Point Energy	-1986.79628177
Nuclear Repulsion	2720.63245388	Eh
Dispersion correction	-0.020484873	Eh

Report data

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